Detailed information for compound 1477663

Basic information

Technical information
  • TDR Targets ID: 1477663
  • Name: N-butan-2-yl-4-[4-oxo-3-(phenylmethyl)-1,3-th iazolidin-2-yl]benzamide
  • MW: 368.492 | Formula: C21H24N2O2S
  • H donors: 1 H acceptors: 2 LogP: 3.9 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(NC(=O)c1ccc(cc1)C1SCC(=O)N1Cc1ccccc1)C
  • InChi: 1S/C21H24N2O2S/c1-3-15(2)22-20(25)17-9-11-18(12-10-17)21-23(19(24)14-26-21)13-16-7-5-4-6-8-16/h4-12,15,21H,3,13-14H2,1-2H3,(H,22,25)
  • InChiKey: WHJSBLHNPPKVKH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[4-oxo-3-(phenylmethyl)thiazolidin-2-yl]-N-sec-butyl-benzamide
  • 4-[4-oxo-3-(phenylmethyl)-2-thiazolidinyl]-N-sec-butylbenzamide
  • 4-[3-(benzyl)-4-keto-thiazolidin-2-yl]-N-sec-butyl-benzamide
  • Oprea1_117667
  • MLS000717191
  • 4-(3-Benzyl-4-oxo-thiazolidin-2-yl)-N-sec-butyl-benzamide
  • BAS 02189395
  • Oprea1_485242
  • SMR000278558

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0024 0.0326 0.0326
Echinococcus granulosus plexin a4 0.0069 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0 0.5
Echinococcus multilocularis hypothetical protein 0.0024 0.0326 0.0326
Toxoplasma gondii exonuclease III APE 0.0023 0 0.5
Brugia malayi Plexin repeat family protein 0.0058 0.7686 0.7686
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0023 0 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0326 0.0326
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.7686 0.7686
Loa Loa (eye worm) hypothetical protein 0.0024 0.0326 0.0326
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0 0.5
Onchocerca volvulus 0.0058 0.7686 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0326 0.0326
Brugia malayi hypothetical protein 0.0024 0.0326 0.0326
Schistosoma mansoni hypothetical protein 0.0024 0.0326 0.0425
Schistosoma mansoni plexin 0.0034 0.2404 0.3127
Schistosoma mansoni hypothetical protein 0.0024 0.0326 0.0425
Loa Loa (eye worm) hypothetical protein 0.0024 0.0326 0.0326
Loa Loa (eye worm) hypothetical protein 0.0024 0.0326 0.0326
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0 0.5
Echinococcus granulosus semaphorin 1A 0.0024 0.0326 0.0326
Echinococcus multilocularis plexin a4 0.0069 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0 0.5
Echinococcus granulosus semaphorin 5B 0.0024 0.0326 0.0326
Brugia malayi hypothetical protein 0.0024 0.0326 0.0326
Loa Loa (eye worm) sema domain-containing protein 0.0024 0.0326 0.0326
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Brugia malayi Sema domain containing protein 0.0024 0.0326 0.0326
Loa Loa (eye worm) sema domain-containing protein 0.0024 0.0326 0.0326
Schistosoma mansoni semaphorin 5-related 0.0024 0.0326 0.0425
Loa Loa (eye worm) hypothetical protein 0.0034 0.2404 0.2404
Schistosoma mansoni plexin 0.0058 0.7686 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0 0.5
Echinococcus multilocularis semaphorin 5B 0.0024 0.0326 0.0326
Schistosoma mansoni hypothetical protein 0.0034 0.2404 0.3127
Loa Loa (eye worm) plexin A 0.0069 1 1
Brugia malayi Sema domain containing protein 0.0024 0.0326 0.0326

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.9811 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5733 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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